[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate

C11H12BrNO4S — CID 57159829

IUPAC[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C=C(c2ccc(Br)cc2)NO1
InChIInChI=1S/C11H12BrNO4S/c1-18(14,15)16-7-10-6-11(13-17-10)8-2-4-9(12)5-3-8/h2-6,10,13H,7H2,1H3
InChIKeyGZUOHIMDXQZSQJ-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.67
Rot. Bonds4

About [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate

[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate (PubChem CID 57159829) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
PubChem CID57159829
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C=C(c2ccc(Br)cc2)NO1
InChIInChI=1S/C11H12BrNO4S/c1-18(14,15)16-7-10-6-11(13-17-10)8-2-4-9(12)5-3-8/h2-6,10,13H,7H2,1H3
InChIKeyGZUOHIMDXQZSQJ-UHFFFAOYSA-N
XLogP1.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(4-Bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl] methanesulfonate
CID 90954347
[3-(3,4-Difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
CID 91144879
[3-(4-Bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanesulfonic acid
CID 91190401
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 56982022
[(5R)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 57282287
3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazole
CID 90891793
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
CID 90897162
[(5S)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
CID 91282075
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate
CID 91424418
[(5R)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
CID 91511790
2-bromo-3-(4-bromophenyl)-5-methyl-5H-1,2-oxazole
CID 173153004

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The IUPAC name of [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate (CID 57159829) is [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The canonical SMILES for [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate is CS(=O)(=O)OCC1C=C(c2ccc(Br)cc2)NO1.
What is the InChIKey of [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
The InChIKey is GZUOHIMDXQZSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c1-18(14,15)16-7-10-6-11(13-17-10)8-2-4-9(12)5-3-8/h2-6,10,13H,7H2,1H3.
What are the key properties of [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate?
[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate has a molecular weight of 334.19 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate is sourced from PubChem (CID 57159829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).